CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CI	¹A_G

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-235.944703
Energy at 298.15K
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.664
C2	0.000	0.000	0.664
C3	1.220	0.000	-1.538
C4	-1.220	0.000	1.538
C5	1.300	-1.228	-2.454
C6	-1.300	1.228	2.454
H7	-0.955	-0.014	-1.186
H8	0.955	0.014	1.186
H9	1.217	0.901	-2.161
H10	2.115	0.057	-0.914
H11	-1.217	-0.901	2.161
H12	-2.115	-0.057	0.914
H13	2.178	-1.179	-3.100
H14	1.360	-2.147	-1.869
H15	0.419	-1.299	-3.094
H16	-2.178	1.179	3.100
H17	-1.360	2.147	1.869
H18	-0.419	1.299	3.094

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3289	1.5001	2.5173	2.5298	3.5945	1.0886	2.0827	2.1290	2.1307	3.2056	2.6401	3.4736	2.8126	2.7866	4.5062	3.5887	3.9985
C2	1.3289		2.5173	1.5001	3.5945	2.5298	2.0827	1.0886	3.2056	2.6401	2.1290	2.1307	4.5062	3.5887	3.9985	3.4736	2.8126	2.7866
C3	1.5001	2.5173		3.9253	1.5342	4.8772	2.2034	2.7365	1.0954	1.0924	4.5199	4.1398	2.1796	2.1772	2.1798	5.8688	4.7823	5.0816
C4	2.5173	1.5001	3.9253		4.8772	1.5342	2.7365	2.2034	4.5199	4.1398	1.0954	1.0924	5.8688	4.7823	5.0816	2.1796	2.1772	2.1798
C5	2.5298	3.5945	1.5342	4.8772		6.0725	2.8578	3.8613	2.1504	2.1643	5.2667	4.9376	1.0911	1.0908	1.0917	6.9811	6.0954	6.3337
C6	3.5945	2.5298	4.8772	1.5342	6.0725		3.8613	2.8578	5.2667	4.9376	2.1504	2.1643	6.9811	6.0954	6.3337	1.0911	1.0908	1.0917
H7	1.0886	2.0827	2.2034	2.7365	2.8578	3.8613		3.0462	2.5510	3.0834	3.4724	2.3999	3.8518	3.2211	2.6793	4.6144	3.7644	4.5091
H8	2.0827	1.0886	2.7365	2.2034	3.8613	2.8578	3.0462		3.4724	2.3999	2.5510	3.0834	4.6144	3.7644	4.5091	3.8518	3.2211	2.6793
H9	2.1290	3.2056	1.0954	4.5199	2.1504	5.2667	2.5510	3.4724		1.7528	5.2774	4.6347	2.4762	3.0652	2.5194	6.2676	4.9433	5.5180
H10	2.1307	2.6401	1.0924	4.1398	2.1643	4.9376	3.0834	2.3999	1.7528		4.6347	4.6103	2.5120	2.5180	3.0768	5.9838	4.9187	4.9021
H11	3.2056	2.1290	4.5199	1.0954	5.2667	2.1504	3.4724	2.5510	5.2774	4.6347		1.7528	6.2676	4.9433	5.5180	2.4762	3.0652	2.5194
H12	2.6401	2.1307	4.1398	1.0924	4.9376	2.1643	2.3999	3.0834	4.6347	4.6103	1.7528		5.9838	4.9187	4.9021	2.5120	2.5180	3.0768
H13	3.4736	4.5062	2.1796	5.8688	1.0911	6.9811	3.8518	4.6144	2.4762	2.5120	6.2676	5.9838		1.7667	1.7628	7.9359	6.9480	7.1591
H14	2.8126	3.5887	2.1772	4.7823	1.0908	6.0954	3.2211	3.7644	3.0652	2.5180	4.9433	4.9187	1.7667		1.7619	6.9480	6.3097	6.2986
H15	2.7866	3.9985	2.1798	5.0816	1.0917	6.3337	2.6793	4.5091	2.5194	3.0768	5.5180	4.9021	1.7628	1.7619		7.1591	6.2986	6.7632
H16	4.5062	3.4736	5.8688	2.1796	6.9811	1.0911	4.6144	3.8518	6.2676	5.9838	2.4762	2.5120	7.9359	6.9480	7.1591		1.7667	1.7628
H17	3.5887	2.8126	4.7823	2.1772	6.0954	1.0908	3.7644	3.2211	4.9433	4.9187	3.0652	2.5180	6.9480	6.3097	6.2986	1.7667		1.7619
H18	3.9985	2.7866	5.0816	2.1798	6.3337	1.0917	4.5091	2.6793	5.5180	4.9021	2.5194	3.0768	7.1591	6.2986	6.7632	1.7628	1.7619

picture of (E)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.593	C1	C2	H8	118.635
C1	C3	C5	112.961	C1	C3	H9	109.226
C1	C3	H10	109.545	C2	C1	C3	125.593
C2	C1	H7	118.635	C2	C4	C6	112.961
C2	C4	H11	109.226	C2	C4	H12	109.545
C3	C1	H7	115.767	C3	C5	H13	111.119
C3	C5	H14	110.944	C3	C5	H15	111.102
C4	C2	H8	115.767	C4	C6	H16	111.119
C4	C6	H17	110.944	C4	C6	H18	111.102
C5	C3	H9	108.573	C5	C3	H10	109.835
C6	C4	H11	108.573	C6	C4	H12	109.835
H9	C3	H10	106.487	H11	C4	H12	106.487
H13	C5	H14	108.139	H13	C5	H15	107.726
H14	C5	H15	107.661	H16	C6	H17	108.139
H16	C6	H18	107.726	H17	C6	H18	107.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((E)-hex-3-ene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)